CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14683_m1_p0 (11973)

Formula C₁₄H₂₃N₆O₄

MW 339.37

InChIKey MVORZMQFXBLMHM-WVFPSFDENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.65

logP 0.2765

PSA 176.22

MR 84.8137

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.05562

PM7_Total_Energy_ev -4331.99755

PM7_Electronic_Energy_ev -32602.59903

PM7_Dipole_Debye 8.4563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.966

PM7_LUMO_Energy_ev 3.087

PM7_COSMO_Area_square_ang 363.02

PM7_COSMO_Volue_cubic_ang 408.61

PM7_Electron_Affinity_ev -3.087

PM7_Ionization_Energy_ev 5.966

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -1.4395

PM7_Electronigativity_ev 1.4395

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 0.22889210758864464

OPENEYE_Name (2~{S})-6-amino-2-[[(2~{S})-2-[(2-aminoacetyl)amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]hexanoate

SMILES c1c([nH]cn1)CC(C(=O)NC(C(=O)[O-])CCCCN)NC(=O)CN

Canonical_SMILES NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN

InChI 1/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/p-1/fC14H23N6O4/h18-20H/q-1

InChI_3D 1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1

AuxInfo 1/1/N:9,10,11,12,7,8,1,2,3,14,13,4,5,6,18,17,15,16,19,20,22,23,21,24/E:(23,24)/F:m/E:m/rA:47cCCCCCCCCCCCCCCNNNNNNO-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;;s9;s9;s10;s5s7;s6s11;s1d2;s2s3;s8;s12;s4s13;s5s14;s6;d4;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s17;s18;s18;s19;s20;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.5696,3.2633,0;-2.5175,.618,0;-4.7554,-.2328,0;-1.2577,1.2606,0;-2.261,4.2144,0;-4.4215,-2.4438,0;-4.7302,-3.395,0;-4.1129,-1.4926,0;-5.0388,-4.3461,0;-2.2089,1.5692,0;-3.8042,-.5414,0;1.0014,0,0;.5007,1.5426,0;-1.9523,5.1656,0;-5.3475,-5.2973,0;-1.9002,2.5204,0;-3.4956,.4097,0;-5.4983,-.9022,0;-3.5477,3.055,0;-1.8481,-.1249,0;-4.9637,.7453,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.1034,1.7361,0;-1.412,.785,0;-1.7854,4.0601,0;-2.7366,4.3688,0;-4.8971,-2.2895,0;-3.9459,-2.5981,0;-4.2546,-3.5493,0;-5.2058,-3.2406,0;-4.5885,-1.3383,0;-3.6373,-1.6469,0;-4.5632,-4.5005,0;-5.5144,-4.1918,0;-2.6844,1.7235,0;-3.3286,-.6958,0;.4999,2.0426,0;-1.4633,5.2698,0;-2.287,5.5371,0;-5.0128,-5.6688,0;-5.8365,-5.4015,0;-1.4112,2.6245,0;-3.8303,.7812,0;

Duplicates DB14683_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14683_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14683_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14683_m1_p0.sdf

Formula	C₁₄H₂₃N₆O₄
MW	339.37
InChIKey	MVORZMQFXBLMHM-WVFPSFDENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.65
logP	0.2765
PSA	176.22
MR	84.8137
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.05562
PM7_Total_Energy_ev	-4331.99755
PM7_Electronic_Energy_ev	-32602.59903
PM7_Dipole_Debye	8.4563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.966
PM7_LUMO_Energy_ev	3.087
PM7_COSMO_Area_square_ang	363.02
PM7_COSMO_Volue_cubic_ang	408.61
PM7_Electron_Affinity_ev	-3.087
PM7_Ionization_Energy_ev	5.966
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-1.4395
PM7_Electronigativity_ev	1.4395
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	0.22889210758864464
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{S})-2-[(2-aminoacetyl)amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]hexanoate
SMILES	c1c([nH]cn1)CC(C(=O)NC(C(=O)[O-])CCCCN)NC(=O)CN
Canonical_SMILES	NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN
InChI	1/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/p-1/fC14H23N6O4/h18-20H/q-1
InChI_3D	1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1
AuxInfo	1/1/N:9,10,11,12,7,8,1,2,3,14,13,4,5,6,18,17,15,16,19,20,22,23,21,24/E:(23,24)/F:m/E:m/rA:47cCCCCCCCCCCCCCCNNNNNNO-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;;s9;s9;s10;s5s7;s6s11;s1d2;s2s3;s8;s12;s4s13;s5s14;s6;d4;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s17;s18;s18;s19;s20;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.5696,3.2633,0;-2.5175,.618,0;-4.7554,-.2328,0;-1.2577,1.2606,0;-2.261,4.2144,0;-4.4215,-2.4438,0;-4.7302,-3.395,0;-4.1129,-1.4926,0;-5.0388,-4.3461,0;-2.2089,1.5692,0;-3.8042,-.5414,0;1.0014,0,0;.5007,1.5426,0;-1.9523,5.1656,0;-5.3475,-5.2973,0;-1.9002,2.5204,0;-3.4956,.4097,0;-5.4983,-.9022,0;-3.5477,3.055,0;-1.8481,-.1249,0;-4.9637,.7453,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.1034,1.7361,0;-1.412,.785,0;-1.7854,4.0601,0;-2.7366,4.3688,0;-4.8971,-2.2895,0;-3.9459,-2.5981,0;-4.2546,-3.5493,0;-5.2058,-3.2406,0;-4.5885,-1.3383,0;-3.6373,-1.6469,0;-4.5632,-4.5005,0;-5.5144,-4.1918,0;-2.6844,1.7235,0;-3.3286,-.6958,0;.4999,2.0426,0;-1.4633,5.2698,0;-2.287,5.5371,0;-5.0128,-5.6688,0;-5.8365,-5.4015,0;-1.4112,2.6245,0;-3.8303,.7812,0;
Duplicates	DB14683_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14683_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14683_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14683_m1_p0.sdf